GENERAL INFO

Title: benomyl_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251741
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.398792306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3398 1.4356 0.4703 1.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8777 -123.1920 -127.0514 4.1246 -3.8961 -1.2210

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Energies

Energy Value Units
SCF Done: -989.398792306 Eh
Zero-point correction 0.318194 Eh
Thermal correction to Energy 0.338132 Eh
Thermal correction to Enthalpy 0.339076 Eh
Thermal correction to Gibbs Free Energy 0.267305 Eh
Sum of electronic and zero-point Energies -989.080599 Eh
Sum of electronic and thermal Energies -989.060661 Eh
Sum of electronic and thermal Enthalpies -989.059716 Eh
Sum of electronic and thermal Free Energies -989.131487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3398 1.4356 0.4703 1.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8777 -123.1920 -127.0514 4.1246 -3.8961 -1.2210

JOB |

Energies

Energy Value Units
SCF Done: -989.398792306 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3398 1.4356 0.4703 1.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8777 -123.1920 -127.0514 4.1246 -3.8961 -1.2210

JOB |

Energies

Energy Value Units
SCF Done: -989.398792306 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3398 1.4356 0.4703 1.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8777 -123.1920 -127.0514 4.1247 -3.8961 -1.2210

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -989.468749853 Eh

Energy Value Units
HF -989.4687499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 1.3717 0.4197 1.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0245 -123.5385 -126.5577 3.9793 -3.8083 -1.3231

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